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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: None
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 dummy_mask,cutoff_mask;
106 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
107 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
108 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
124 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
125 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
130 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
131 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
133 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
134 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
135 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
136 qq00 = _fjsp_mul_v2r8(iq0,jq0);
137 qq01 = _fjsp_mul_v2r8(iq0,jq1);
138 qq02 = _fjsp_mul_v2r8(iq0,jq2);
139 qq10 = _fjsp_mul_v2r8(iq1,jq0);
140 qq11 = _fjsp_mul_v2r8(iq1,jq1);
141 qq12 = _fjsp_mul_v2r8(iq1,jq2);
142 qq20 = _fjsp_mul_v2r8(iq2,jq0);
143 qq21 = _fjsp_mul_v2r8(iq2,jq1);
144 qq22 = _fjsp_mul_v2r8(iq2,jq2);
146 /* Avoid stupid compiler warnings */
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _fjsp_setzero_v2r8();
173 fiy0 = _fjsp_setzero_v2r8();
174 fiz0 = _fjsp_setzero_v2r8();
175 fix1 = _fjsp_setzero_v2r8();
176 fiy1 = _fjsp_setzero_v2r8();
177 fiz1 = _fjsp_setzero_v2r8();
178 fix2 = _fjsp_setzero_v2r8();
179 fiy2 = _fjsp_setzero_v2r8();
180 fiz2 = _fjsp_setzero_v2r8();
182 /* Reset potential sums */
183 velecsum = _fjsp_setzero_v2r8();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
189 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
195 /* load j atom coordinates */
196 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
197 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
199 /* Calculate displacement vector */
200 dx00 = _fjsp_sub_v2r8(ix0,jx0);
201 dy00 = _fjsp_sub_v2r8(iy0,jy0);
202 dz00 = _fjsp_sub_v2r8(iz0,jz0);
203 dx01 = _fjsp_sub_v2r8(ix0,jx1);
204 dy01 = _fjsp_sub_v2r8(iy0,jy1);
205 dz01 = _fjsp_sub_v2r8(iz0,jz1);
206 dx02 = _fjsp_sub_v2r8(ix0,jx2);
207 dy02 = _fjsp_sub_v2r8(iy0,jy2);
208 dz02 = _fjsp_sub_v2r8(iz0,jz2);
209 dx10 = _fjsp_sub_v2r8(ix1,jx0);
210 dy10 = _fjsp_sub_v2r8(iy1,jy0);
211 dz10 = _fjsp_sub_v2r8(iz1,jz0);
212 dx11 = _fjsp_sub_v2r8(ix1,jx1);
213 dy11 = _fjsp_sub_v2r8(iy1,jy1);
214 dz11 = _fjsp_sub_v2r8(iz1,jz1);
215 dx12 = _fjsp_sub_v2r8(ix1,jx2);
216 dy12 = _fjsp_sub_v2r8(iy1,jy2);
217 dz12 = _fjsp_sub_v2r8(iz1,jz2);
218 dx20 = _fjsp_sub_v2r8(ix2,jx0);
219 dy20 = _fjsp_sub_v2r8(iy2,jy0);
220 dz20 = _fjsp_sub_v2r8(iz2,jz0);
221 dx21 = _fjsp_sub_v2r8(ix2,jx1);
222 dy21 = _fjsp_sub_v2r8(iy2,jy1);
223 dz21 = _fjsp_sub_v2r8(iz2,jz1);
224 dx22 = _fjsp_sub_v2r8(ix2,jx2);
225 dy22 = _fjsp_sub_v2r8(iy2,jy2);
226 dz22 = _fjsp_sub_v2r8(iz2,jz2);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
230 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
231 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
232 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
233 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
234 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
235 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
236 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
237 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
239 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
240 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
241 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
242 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
243 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
244 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
245 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
246 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
247 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
249 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
250 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
251 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
252 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
253 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
254 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
255 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
256 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
257 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
259 fjx0 = _fjsp_setzero_v2r8();
260 fjy0 = _fjsp_setzero_v2r8();
261 fjz0 = _fjsp_setzero_v2r8();
262 fjx1 = _fjsp_setzero_v2r8();
263 fjy1 = _fjsp_setzero_v2r8();
264 fjz1 = _fjsp_setzero_v2r8();
265 fjx2 = _fjsp_setzero_v2r8();
266 fjy2 = _fjsp_setzero_v2r8();
267 fjz2 = _fjsp_setzero_v2r8();
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
275 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _fjsp_add_v2r8(velecsum,velec);
282 /* Update vectorial force */
283 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
284 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
285 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
287 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
288 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
289 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
297 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _fjsp_add_v2r8(velecsum,velec);
304 /* Update vectorial force */
305 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
306 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
307 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
309 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
310 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
311 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
319 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velecsum = _fjsp_add_v2r8(velecsum,velec);
326 /* Update vectorial force */
327 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
328 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
329 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
331 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
332 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
333 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* REACTION-FIELD ELECTROSTATICS */
340 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
341 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _fjsp_add_v2r8(velecsum,velec);
348 /* Update vectorial force */
349 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
350 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
351 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
353 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
354 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
355 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
363 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _fjsp_add_v2r8(velecsum,velec);
370 /* Update vectorial force */
371 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
372 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
373 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
375 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
376 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
377 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
385 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _fjsp_add_v2r8(velecsum,velec);
392 /* Update vectorial force */
393 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
394 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
395 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
397 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
398 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
399 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
407 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velecsum = _fjsp_add_v2r8(velecsum,velec);
414 /* Update vectorial force */
415 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
416 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
417 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
419 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
420 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
421 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
429 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velecsum = _fjsp_add_v2r8(velecsum,velec);
436 /* Update vectorial force */
437 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
438 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
439 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
441 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
442 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
443 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 /* REACTION-FIELD ELECTROSTATICS */
450 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
451 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velecsum = _fjsp_add_v2r8(velecsum,velec);
458 /* Update vectorial force */
459 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
460 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
461 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
463 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
464 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
465 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
467 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
469 /* Inner loop uses 315 flops */
476 j_coord_offsetA = DIM*jnrA;
478 /* load j atom coordinates */
479 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
480 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
482 /* Calculate displacement vector */
483 dx00 = _fjsp_sub_v2r8(ix0,jx0);
484 dy00 = _fjsp_sub_v2r8(iy0,jy0);
485 dz00 = _fjsp_sub_v2r8(iz0,jz0);
486 dx01 = _fjsp_sub_v2r8(ix0,jx1);
487 dy01 = _fjsp_sub_v2r8(iy0,jy1);
488 dz01 = _fjsp_sub_v2r8(iz0,jz1);
489 dx02 = _fjsp_sub_v2r8(ix0,jx2);
490 dy02 = _fjsp_sub_v2r8(iy0,jy2);
491 dz02 = _fjsp_sub_v2r8(iz0,jz2);
492 dx10 = _fjsp_sub_v2r8(ix1,jx0);
493 dy10 = _fjsp_sub_v2r8(iy1,jy0);
494 dz10 = _fjsp_sub_v2r8(iz1,jz0);
495 dx11 = _fjsp_sub_v2r8(ix1,jx1);
496 dy11 = _fjsp_sub_v2r8(iy1,jy1);
497 dz11 = _fjsp_sub_v2r8(iz1,jz1);
498 dx12 = _fjsp_sub_v2r8(ix1,jx2);
499 dy12 = _fjsp_sub_v2r8(iy1,jy2);
500 dz12 = _fjsp_sub_v2r8(iz1,jz2);
501 dx20 = _fjsp_sub_v2r8(ix2,jx0);
502 dy20 = _fjsp_sub_v2r8(iy2,jy0);
503 dz20 = _fjsp_sub_v2r8(iz2,jz0);
504 dx21 = _fjsp_sub_v2r8(ix2,jx1);
505 dy21 = _fjsp_sub_v2r8(iy2,jy1);
506 dz21 = _fjsp_sub_v2r8(iz2,jz1);
507 dx22 = _fjsp_sub_v2r8(ix2,jx2);
508 dy22 = _fjsp_sub_v2r8(iy2,jy2);
509 dz22 = _fjsp_sub_v2r8(iz2,jz2);
511 /* Calculate squared distance and things based on it */
512 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
513 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
514 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
515 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
516 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
517 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
518 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
519 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
520 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
522 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
523 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
524 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
525 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
526 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
527 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
528 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
529 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
530 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
532 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
533 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
534 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
535 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
536 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
537 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
538 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
539 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
540 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
542 fjx0 = _fjsp_setzero_v2r8();
543 fjy0 = _fjsp_setzero_v2r8();
544 fjz0 = _fjsp_setzero_v2r8();
545 fjx1 = _fjsp_setzero_v2r8();
546 fjy1 = _fjsp_setzero_v2r8();
547 fjz1 = _fjsp_setzero_v2r8();
548 fjx2 = _fjsp_setzero_v2r8();
549 fjy2 = _fjsp_setzero_v2r8();
550 fjz2 = _fjsp_setzero_v2r8();
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 /* REACTION-FIELD ELECTROSTATICS */
557 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
558 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
562 velecsum = _fjsp_add_v2r8(velecsum,velec);
566 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
568 /* Update vectorial force */
569 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
570 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
571 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
573 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
574 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
575 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 /* REACTION-FIELD ELECTROSTATICS */
582 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
583 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
587 velecsum = _fjsp_add_v2r8(velecsum,velec);
591 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
593 /* Update vectorial force */
594 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
595 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
596 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
598 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
599 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
600 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 /* REACTION-FIELD ELECTROSTATICS */
607 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
608 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
612 velecsum = _fjsp_add_v2r8(velecsum,velec);
616 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
618 /* Update vectorial force */
619 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
620 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
621 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
623 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
624 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
625 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 /* REACTION-FIELD ELECTROSTATICS */
632 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
633 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
637 velecsum = _fjsp_add_v2r8(velecsum,velec);
641 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
643 /* Update vectorial force */
644 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
645 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
646 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
648 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
649 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
650 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
652 /**************************
653 * CALCULATE INTERACTIONS *
654 **************************/
656 /* REACTION-FIELD ELECTROSTATICS */
657 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
658 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
662 velecsum = _fjsp_add_v2r8(velecsum,velec);
666 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
668 /* Update vectorial force */
669 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
670 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
671 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
673 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
674 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
675 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 /* REACTION-FIELD ELECTROSTATICS */
682 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
683 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
687 velecsum = _fjsp_add_v2r8(velecsum,velec);
691 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
693 /* Update vectorial force */
694 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
695 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
696 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
698 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
699 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
700 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 /* REACTION-FIELD ELECTROSTATICS */
707 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
708 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
710 /* Update potential sum for this i atom from the interaction with this j atom. */
711 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
712 velecsum = _fjsp_add_v2r8(velecsum,velec);
716 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
718 /* Update vectorial force */
719 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
720 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
721 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
723 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
724 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
725 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* REACTION-FIELD ELECTROSTATICS */
732 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
733 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
737 velecsum = _fjsp_add_v2r8(velecsum,velec);
741 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
743 /* Update vectorial force */
744 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
745 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
746 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
748 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
749 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
750 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 /* REACTION-FIELD ELECTROSTATICS */
757 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
758 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
762 velecsum = _fjsp_add_v2r8(velecsum,velec);
766 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
768 /* Update vectorial force */
769 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
770 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
771 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
773 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
774 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
775 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
777 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
779 /* Inner loop uses 315 flops */
782 /* End of innermost loop */
784 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
785 f+i_coord_offset,fshift+i_shift_offset);
788 /* Update potential energies */
789 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
791 /* Increment number of inner iterations */
792 inneriter += j_index_end - j_index_start;
794 /* Outer loop uses 19 flops */
797 /* Increment number of outer iterations */
800 /* Update outer/inner flops */
802 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*315);
805 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
806 * Electrostatics interaction: ReactionField
807 * VdW interaction: None
808 * Geometry: Water3-Water3
809 * Calculate force/pot: Force
812 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
813 (t_nblist * gmx_restrict nlist,
814 rvec * gmx_restrict xx,
815 rvec * gmx_restrict ff,
816 t_forcerec * gmx_restrict fr,
817 t_mdatoms * gmx_restrict mdatoms,
818 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
819 t_nrnb * gmx_restrict nrnb)
821 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
822 * just 0 for non-waters.
823 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
824 * jnr indices corresponding to data put in the four positions in the SIMD register.
826 int i_shift_offset,i_coord_offset,outeriter,inneriter;
827 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
829 int j_coord_offsetA,j_coord_offsetB;
830 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
832 real *shiftvec,*fshift,*x,*f;
833 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
835 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
837 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
839 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
840 int vdwjidx0A,vdwjidx0B;
841 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
842 int vdwjidx1A,vdwjidx1B;
843 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
844 int vdwjidx2A,vdwjidx2B;
845 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
846 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
847 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
848 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
849 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
850 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
851 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
852 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
853 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
854 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
855 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
858 _fjsp_v2r8 dummy_mask,cutoff_mask;
859 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
860 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
861 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
868 jindex = nlist->jindex;
870 shiftidx = nlist->shift;
872 shiftvec = fr->shift_vec[0];
873 fshift = fr->fshift[0];
874 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
875 charge = mdatoms->chargeA;
876 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
877 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
878 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
880 /* Setup water-specific parameters */
881 inr = nlist->iinr[0];
882 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
883 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
884 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
886 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
887 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
888 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
889 qq00 = _fjsp_mul_v2r8(iq0,jq0);
890 qq01 = _fjsp_mul_v2r8(iq0,jq1);
891 qq02 = _fjsp_mul_v2r8(iq0,jq2);
892 qq10 = _fjsp_mul_v2r8(iq1,jq0);
893 qq11 = _fjsp_mul_v2r8(iq1,jq1);
894 qq12 = _fjsp_mul_v2r8(iq1,jq2);
895 qq20 = _fjsp_mul_v2r8(iq2,jq0);
896 qq21 = _fjsp_mul_v2r8(iq2,jq1);
897 qq22 = _fjsp_mul_v2r8(iq2,jq2);
899 /* Avoid stupid compiler warnings */
907 /* Start outer loop over neighborlists */
908 for(iidx=0; iidx<nri; iidx++)
910 /* Load shift vector for this list */
911 i_shift_offset = DIM*shiftidx[iidx];
913 /* Load limits for loop over neighbors */
914 j_index_start = jindex[iidx];
915 j_index_end = jindex[iidx+1];
917 /* Get outer coordinate index */
919 i_coord_offset = DIM*inr;
921 /* Load i particle coords and add shift vector */
922 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
923 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
925 fix0 = _fjsp_setzero_v2r8();
926 fiy0 = _fjsp_setzero_v2r8();
927 fiz0 = _fjsp_setzero_v2r8();
928 fix1 = _fjsp_setzero_v2r8();
929 fiy1 = _fjsp_setzero_v2r8();
930 fiz1 = _fjsp_setzero_v2r8();
931 fix2 = _fjsp_setzero_v2r8();
932 fiy2 = _fjsp_setzero_v2r8();
933 fiz2 = _fjsp_setzero_v2r8();
935 /* Start inner kernel loop */
936 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
939 /* Get j neighbor index, and coordinate index */
942 j_coord_offsetA = DIM*jnrA;
943 j_coord_offsetB = DIM*jnrB;
945 /* load j atom coordinates */
946 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
947 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
949 /* Calculate displacement vector */
950 dx00 = _fjsp_sub_v2r8(ix0,jx0);
951 dy00 = _fjsp_sub_v2r8(iy0,jy0);
952 dz00 = _fjsp_sub_v2r8(iz0,jz0);
953 dx01 = _fjsp_sub_v2r8(ix0,jx1);
954 dy01 = _fjsp_sub_v2r8(iy0,jy1);
955 dz01 = _fjsp_sub_v2r8(iz0,jz1);
956 dx02 = _fjsp_sub_v2r8(ix0,jx2);
957 dy02 = _fjsp_sub_v2r8(iy0,jy2);
958 dz02 = _fjsp_sub_v2r8(iz0,jz2);
959 dx10 = _fjsp_sub_v2r8(ix1,jx0);
960 dy10 = _fjsp_sub_v2r8(iy1,jy0);
961 dz10 = _fjsp_sub_v2r8(iz1,jz0);
962 dx11 = _fjsp_sub_v2r8(ix1,jx1);
963 dy11 = _fjsp_sub_v2r8(iy1,jy1);
964 dz11 = _fjsp_sub_v2r8(iz1,jz1);
965 dx12 = _fjsp_sub_v2r8(ix1,jx2);
966 dy12 = _fjsp_sub_v2r8(iy1,jy2);
967 dz12 = _fjsp_sub_v2r8(iz1,jz2);
968 dx20 = _fjsp_sub_v2r8(ix2,jx0);
969 dy20 = _fjsp_sub_v2r8(iy2,jy0);
970 dz20 = _fjsp_sub_v2r8(iz2,jz0);
971 dx21 = _fjsp_sub_v2r8(ix2,jx1);
972 dy21 = _fjsp_sub_v2r8(iy2,jy1);
973 dz21 = _fjsp_sub_v2r8(iz2,jz1);
974 dx22 = _fjsp_sub_v2r8(ix2,jx2);
975 dy22 = _fjsp_sub_v2r8(iy2,jy2);
976 dz22 = _fjsp_sub_v2r8(iz2,jz2);
978 /* Calculate squared distance and things based on it */
979 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
980 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
981 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
982 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
983 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
984 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
985 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
986 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
987 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
989 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
990 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
991 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
992 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
993 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
994 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
995 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
996 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
997 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
999 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1000 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1001 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1002 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1003 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1004 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1005 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1006 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1007 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1009 fjx0 = _fjsp_setzero_v2r8();
1010 fjy0 = _fjsp_setzero_v2r8();
1011 fjz0 = _fjsp_setzero_v2r8();
1012 fjx1 = _fjsp_setzero_v2r8();
1013 fjy1 = _fjsp_setzero_v2r8();
1014 fjz1 = _fjsp_setzero_v2r8();
1015 fjx2 = _fjsp_setzero_v2r8();
1016 fjy2 = _fjsp_setzero_v2r8();
1017 fjz2 = _fjsp_setzero_v2r8();
1019 /**************************
1020 * CALCULATE INTERACTIONS *
1021 **************************/
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1028 /* Update vectorial force */
1029 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1030 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1031 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1033 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1034 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1035 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 /* REACTION-FIELD ELECTROSTATICS */
1042 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1046 /* Update vectorial force */
1047 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1048 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1049 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1051 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1052 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1053 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 /* REACTION-FIELD ELECTROSTATICS */
1060 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1064 /* Update vectorial force */
1065 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1066 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1067 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1069 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1070 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1071 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 /* REACTION-FIELD ELECTROSTATICS */
1078 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1082 /* Update vectorial force */
1083 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1084 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1085 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1087 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1088 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1089 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 /* REACTION-FIELD ELECTROSTATICS */
1096 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1100 /* Update vectorial force */
1101 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1102 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1103 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1105 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1106 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1107 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1109 /**************************
1110 * CALCULATE INTERACTIONS *
1111 **************************/
1113 /* REACTION-FIELD ELECTROSTATICS */
1114 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1118 /* Update vectorial force */
1119 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1120 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1121 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1123 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1124 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1125 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* REACTION-FIELD ELECTROSTATICS */
1132 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1136 /* Update vectorial force */
1137 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1138 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1139 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1141 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1142 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1143 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 /* REACTION-FIELD ELECTROSTATICS */
1150 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1154 /* Update vectorial force */
1155 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1156 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1157 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1159 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1160 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1161 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 /* REACTION-FIELD ELECTROSTATICS */
1168 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1172 /* Update vectorial force */
1173 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1174 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1175 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1177 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1178 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1179 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1181 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1183 /* Inner loop uses 270 flops */
1186 if(jidx<j_index_end)
1190 j_coord_offsetA = DIM*jnrA;
1192 /* load j atom coordinates */
1193 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1194 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1196 /* Calculate displacement vector */
1197 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1198 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1199 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1200 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1201 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1202 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1203 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1204 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1205 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1206 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1207 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1208 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1209 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1210 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1211 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1212 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1213 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1214 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1215 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1216 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1217 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1218 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1219 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1220 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1221 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1222 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1223 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1225 /* Calculate squared distance and things based on it */
1226 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1227 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1228 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1229 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1230 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1231 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1232 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1233 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1234 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1236 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1237 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1238 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1239 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1240 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1241 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1242 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1243 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1244 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1246 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1247 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1248 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1249 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1250 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1251 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1252 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1253 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1254 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1256 fjx0 = _fjsp_setzero_v2r8();
1257 fjy0 = _fjsp_setzero_v2r8();
1258 fjz0 = _fjsp_setzero_v2r8();
1259 fjx1 = _fjsp_setzero_v2r8();
1260 fjy1 = _fjsp_setzero_v2r8();
1261 fjz1 = _fjsp_setzero_v2r8();
1262 fjx2 = _fjsp_setzero_v2r8();
1263 fjy2 = _fjsp_setzero_v2r8();
1264 fjz2 = _fjsp_setzero_v2r8();
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 /* REACTION-FIELD ELECTROSTATICS */
1271 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1275 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1277 /* Update vectorial force */
1278 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1279 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1280 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1282 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1283 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1284 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 /* REACTION-FIELD ELECTROSTATICS */
1291 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1295 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1297 /* Update vectorial force */
1298 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1299 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1300 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1302 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1303 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1304 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 /* REACTION-FIELD ELECTROSTATICS */
1311 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1315 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1317 /* Update vectorial force */
1318 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1319 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1320 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1322 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1323 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1324 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 /* REACTION-FIELD ELECTROSTATICS */
1331 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1335 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1337 /* Update vectorial force */
1338 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1339 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1340 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1342 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1343 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1344 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 /* REACTION-FIELD ELECTROSTATICS */
1351 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1355 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1357 /* Update vectorial force */
1358 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1359 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1360 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1362 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1363 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1364 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* REACTION-FIELD ELECTROSTATICS */
1371 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1375 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1377 /* Update vectorial force */
1378 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1379 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1380 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1382 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1383 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1384 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 /* REACTION-FIELD ELECTROSTATICS */
1391 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1395 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1397 /* Update vectorial force */
1398 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1399 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1400 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1402 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1403 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1404 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1415 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1417 /* Update vectorial force */
1418 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1419 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1420 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1422 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1423 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1424 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1435 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1437 /* Update vectorial force */
1438 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1439 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1440 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1442 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1443 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1444 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1446 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1448 /* Inner loop uses 270 flops */
1451 /* End of innermost loop */
1453 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1454 f+i_coord_offset,fshift+i_shift_offset);
1456 /* Increment number of inner iterations */
1457 inneriter += j_index_end - j_index_start;
1459 /* Outer loop uses 18 flops */
1462 /* Increment number of outer iterations */
1465 /* Update outer/inner flops */
1467 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);